About this Abstract |
Meeting |
2021 TMS Annual Meeting & Exhibition
|
Symposium
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Computational Thermodynamics and Kinetics
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Presentation Title |
Development of New Ab-initio Non-adiabatic Excited-state Molecular Dynamics Method in NWChem |
Author(s) |
Huajing Song, Sean A Fischer, Victor M Freixas, Niranjan Govind, Sergei Tretiak |
On-Site Speaker (Planned) |
Huajing Song |
Abstract Scope |
Computational simulation of non-adiabatic molecular dynamics (NAMD) is an indispensable tool for understanding the complex material excitation. We report recent implementations of two NAMD schemes, the multiconfigurational Ehrenfest ab-initio multiple cloning (MCE-AIMC) and fewest-switches surface hopping (FSSH) algorithm in NWChem. Both methods combined with linear-response time-dependent density functional theory (LR-TDDFT) calculations of adiabatic excited-state potential energy, which provided the capability to simulate the molecular system in the high excited energy state. We demonstrated these methods by simulating the ultrafast decay of photoexcited in conjugated molecules or transition metal oxides, including a detailed analysis of the potential energy surface, equilibrium time scales, and electron-phonon coupling to the excitation dynamics. The development in this work provided the critical tool to study the role/interactions of phonons, magnons, and other excitations due to photo or radiation-induced molecular processes, which help to understand the thermodynamics and kinetic properties of materials in the high energy environment. |
Proceedings Inclusion? |
Planned: |